(+/-)-alpha-2-(2-N,N-Dimethylaminoethylamino)-5-[1-(indol-3-yl)ethyl]-delta2-thiazolin-4-one Hydrochloride

ID: ALA3247562

Chembl Id: CHEMBL3247562

PubChem CID: 136502441

Max Phase: Preclinical

Molecular Formula: C17H23ClN4OS

Molecular Weight: 330.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](c1c[nH]c2ccccc12)[C@@H]1SC(NCCN(C)C)=NC1=O.Cl

Standard InChI:  InChI=1S/C17H22N4OS.ClH/c1-11(13-10-19-14-7-5-4-6-12(13)14)15-16(22)20-17(23-15)18-8-9-21(2)3;/h4-7,10-11,15,19H,8-9H2,1-3H3,(H,18,20,22);1H/t11-,15+;/m1./s1

Standard InChI Key:  ZQPBOMMPYMMERL-BTAXJDQBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 330.46

Molecular Weight (Monoisotopic): 330.1514

AlogP: 2.42

#Rotatable Bonds: 5

Polar Surface Area: 60.49

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.11

CX Basic pKa: 7.53

CX LogP: 1.11

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -0.62

References

1. Harnden MR, Bailey S, Boyd MR, Taylor DR, Wright ND..  (1978)  Thiazolinone analogues of indolmycin with antiviral and antibacterial activity.,  21  (1): [PMID:619151] [10.1021/jm00199a015]

Source

Source(1):

• Scientific Literature